(E)-3-[4-(2-bromobenzoyl)oxy-3,5-dimethylphenyl]prop-2-enoic acid

C18H15BrO4 — CID 129451508

IUPAC(E)-3-[4-(2-bromobenzoyl)oxy-3,5-dimethylphenyl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)cc(C)c1OC(=O)c1ccccc1Br
InChIInChI=1S/C18H15BrO4/c1-11-9-13(7-8-16(20)21)10-12(2)17(11)23-18(22)14-5-3-4-6-15(14)19/h3-10H,1-2H3,(H,20,21)/b8-7+
InChIKeyLZAROVDLXOIFGB-BQYQJAHWSA-N
MW375.22 g/mol
LogP4.38
Rot. Bonds4

About (E)-3-[4-(2-bromobenzoyl)oxy-3,5-dimethylphenyl]prop-2-enoic acid

(E)-3-[4-(2-bromobenzoyl)oxy-3,5-dimethylphenyl]prop-2-enoic acid (PubChem CID 129451508) has the molecular formula C18H15BrO4 and a molecular weight of 375.22 g/mol. Its IUPAC name is (E)-3-[4-(2-bromobenzoyl)oxy-3,5-dimethylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2-bromobenzoyl)oxy-3,5-dimethylphenyl]prop-2-enoic acid
PubChem CID129451508
Molecular FormulaC18H15BrO4
Molecular Weight375.22 g/mol
Exact Mass374.02
IUPAC Name(E)-3-[4-(2-bromobenzoyl)oxy-3,5-dimethylphenyl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)cc(C)c1OC(=O)c1ccccc1Br
InChIInChI=1S/C18H15BrO4/c1-11-9-13(7-8-16(20)21)10-12(2)17(11)23-18(22)14-5-3-4-6-15(14)19/h3-10H,1-2H3,(H,20,21)/b8-7+
InChIKeyLZAROVDLXOIFGB-BQYQJAHWSA-N
XLogP4.38
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromo-3-methylphenyl)prop-2-enoic acid
CID 69114236
(E)-3-[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid
CID 22134792
[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate
CID 6125806
(E)-3-[6-(2-bromophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80633413
4-(2-chlorobenzoyl)oxy-3,5-dimethylbenzoic acid
CID 129451000
3-(3,4-diacetyloxy-5-methylphenyl)prop-2-enoic acid
CID 70198123
(E)-3-[3,5-dimethyl-4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoic acid
CID 129452524
3-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 20986160
[2,6-dimethyl-4-[(E)-3-oxo-4-phenylbut-1-enyl]phenyl] acetate
CID 147597388
3-phenylprop-2-enoic acid;trimethylsilane
CID 175438890
[2-bromo-6-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate
CID 91689850
(2E,4E)-5-(2-bromophenyl)hexa-2,4-dienoic acid
CID 116822605

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-bromobenzoyl)oxy-3,5-dimethylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2-bromobenzoyl)oxy-3,5-dimethylphenyl]prop-2-enoic acid (CID 129451508) is (E)-3-[4-(2-bromobenzoyl)oxy-3,5-dimethylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2-bromobenzoyl)oxy-3,5-dimethylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2-bromobenzoyl)oxy-3,5-dimethylphenyl]prop-2-enoic acid is Cc1cc(/C=C/C(=O)O)cc(C)c1OC(=O)c1ccccc1Br.
What is the InChIKey of (E)-3-[4-(2-bromobenzoyl)oxy-3,5-dimethylphenyl]prop-2-enoic acid?
The InChIKey is LZAROVDLXOIFGB-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H15BrO4/c1-11-9-13(7-8-16(20)21)10-12(2)17(11)23-18(22)14-5-3-4-6-15(14)19/h3-10H,1-2H3,(H,20,21)/b8-7+.
What are the key properties of (E)-3-[4-(2-bromobenzoyl)oxy-3,5-dimethylphenyl]prop-2-enoic acid?
(E)-3-[4-(2-bromobenzoyl)oxy-3,5-dimethylphenyl]prop-2-enoic acid has a molecular weight of 375.22 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-bromobenzoyl)oxy-3,5-dimethylphenyl]prop-2-enoic acid is sourced from PubChem (CID 129451508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).